N-({7-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1H-imidazol-1-yl)acetamide

• ChemBase编号: 345894
• 分子式: C25H26ClN5O2
• 平均质量: 463.95924
• 单一同位素质量: 463.17750278
• SMILES: C1(C(=O)N2Cc3c(c(CNC(=O)Cn4cncc4)c(nc3)C)CC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(Cn1cncc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H26ClN5O2/c1-17-22(13-29-23(32)15-30-11-9-27-16-30)21-6-10-31(14-18(21)12-28-17)24(33)25(7-8-25)19-2-4-20(26)5-3-19/h2-5,9,11-12,16H,6-8,10,13-15H2,1H3,(H,29,32)
• InChIKey: VBTLDHZLQPUSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-({7-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(imidazol-1-yl)acetamide
• 别名: N-[(7-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.754604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1985246
• LogD (pH = 7.4): 1.8311205
• Log P: 1.8931782
• 摩尔折射率: 126.6837 cm^3
• 极化性: 48.438713 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.26
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6